An official website of the United States government

CID 45556352

PubChem CID
45556352
Structure
CID 45556352_small.png
Molecular Formula
Status
Non-live
Molecular Weight
495.0 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45556352.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-2-(4-ethoxyphenoxy)ethanone

2.1.2 InChI

InChI=1S/C23H27ClN2O6S/c1-2-30-19-5-7-20(8-6-19)31-17-22(27)25-13-11-23(12-14-25)26(15-16-32-23)33(28,29)21-9-3-18(24)4-10-21/h3-10H,2,11-17H2,1H3

2.1.3 InChIKey

XTFRINNWDPPLBM-UHFFFAOYSA-N

2.1.4 SMILES

CCOC1=CC=C(C=C1)OCC(=O)N2CCC3(CC2)N(CCO3)S(=O)(=O)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C23H27ClN2O6S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.0 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
494.1278355 g/mol
Property Name
Monoisotopic Mass
Property Value
494.1278355 g/mol
Property Name
Topological Polar Surface Area
Property Value
93.8 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
751
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS